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Update documentation
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kthpanor committed Mar 7, 2024
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2 changes: 1 addition & 1 deletion _sources/docs/elec_struct/dft.ipynb
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"The earlier attempts to use DFT for the description of the molecular electronic structure were rather disappointing due to the poor description of the chemical bonding and successful applications of DFT for investigations of the molecular electronic structure first appeared in the late 1980s. It then immediately attracted much attention from the quantum chemistry community. This breakthrough became possible mainly due to the development of accurate exchange–correlation functionals capable of describing chemical bonding in molecules. The later rapid development of new exchange–correlation functionals, and the implementation of DFT methods in most popular quantum chemistry programs lead to the current situation where DFT methods are the most widely used quantum chemistry methods in studies of electronic structure and properties of molecules. The key to this remarkable success of DFT methods was their inherent capability to describe a large fraction of the dynamic electron correlation via approximate exchange–correlation functionals in a computationally inexpensive way. This feature allowed DFT methods to reach an accuracy comparable to more sophisticated *ab inito* methods in most practical calculations.\n",
"\n",
"In this section, we will discuss:\n",
"- The [Hohenberg--Kuhn theorems](hohenberg), which form the foundation of DFT\n",
"- The [Hohenberg--Kohn theorems](hohenberg), which form the foundation of DFT\n",
"- The [Kohn--Sham method](kohn-sham), which provide a formulation of DFT which closely resembles that of Hartree--Fock\n",
"- Issues of numerical [kernel integration](kernel_int)\n",
"- An example of an explicit [SCF optimization](dft_scf)\n",
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163 changes: 74 additions & 89 deletions _sources/docs/mol_struct/opt_gs.ipynb

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28 changes: 14 additions & 14 deletions docs/basics_notebook.html

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124 changes: 61 additions & 63 deletions docs/elec_struct/ci.html

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22 changes: 11 additions & 11 deletions docs/elec_struct/correlation.html
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Expand Up @@ -717,8 +717,8 @@ <h2>Correlation energy<a class="headerlink" href="#correlation-energy" title="Li
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2 changes: 1 addition & 1 deletion docs/elec_struct/dft.html
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Expand Up @@ -645,7 +645,7 @@ <h1>Density functional theory<a class="headerlink" href="#density-functional-the
<p>The earlier attempts to use DFT for the description of the molecular electronic structure were rather disappointing due to the poor description of the chemical bonding and successful applications of DFT for investigations of the molecular electronic structure first appeared in the late 1980s. It then immediately attracted much attention from the quantum chemistry community. This breakthrough became possible mainly due to the development of accurate exchange–correlation functionals capable of describing chemical bonding in molecules. The later rapid development of new exchange–correlation functionals, and the implementation of DFT methods in most popular quantum chemistry programs lead to the current situation where DFT methods are the most widely used quantum chemistry methods in studies of electronic structure and properties of molecules. The key to this remarkable success of DFT methods was their inherent capability to describe a large fraction of the dynamic electron correlation via approximate exchange–correlation functionals in a computationally inexpensive way. This feature allowed DFT methods to reach an accuracy comparable to more sophisticated <em>ab inito</em> methods in most practical calculations.</p>
<p>In this section, we will discuss:</p>
<ul class="simple">
<li><p>The <a class="reference internal" href="hohenberg.html"><span class="doc std std-doc">Hohenberg–Kuhn theorems</span></a>, which form the foundation of DFT</p></li>
<li><p>The <a class="reference internal" href="hohenberg.html"><span class="doc std std-doc">Hohenberg–Kohn theorems</span></a>, which form the foundation of DFT</p></li>
<li><p>The <a class="reference internal" href="kohn-sham.html"><span class="doc std std-doc">Kohn–Sham method</span></a>, which provide a formulation of DFT which closely resembles that of Hartree–Fock</p></li>
<li><p>Issues of numerical <a class="reference internal" href="kernel_int.html"><span class="doc std std-doc">kernel integration</span></a></p></li>
<li><p>An example of an explicit <a class="reference internal" href="dft_scf.html"><span class="doc std std-doc">SCF optimization</span></a></p></li>
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22 changes: 11 additions & 11 deletions docs/elec_struct/dft_prop.html
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Expand Up @@ -691,8 +691,8 @@ <h1>First-order properties<a class="headerlink" href="#first-order-properties" t
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22 changes: 11 additions & 11 deletions docs/elec_struct/dft_scf.html
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